3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 50 0 1 0 0 0 0 0999 V2000
1.1295 3.4419 -0.3988 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4328 -1.2703 0.6529 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1904 -1.1899 -2.0270 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3806 -2.1623 -0.1708 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6021 -3.4934 1.1615 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9238 2.2377 0.1251 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.1830 1.0763 0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2343 1.0665 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2205 2.3562 0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1132 3.4412 0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8090 2.2512 -0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0239 -0.0940 0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3435 -0.1120 -0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0773 1.1433 0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0966 -1.3738 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1195 2.2588 -0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8799 1.0858 -0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5129 -1.4209 -0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1724 0.5959 -0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7666 0.5832 1.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5013 -2.4693 0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9717 -0.5182 -0.8637 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1167 -2.4736 0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6514 -1.0735 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5694 -0.5453 1.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5019 -1.1110 0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0834 -2.2305 -1.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6616 0.1478 0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1437 1.0762 1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7674 3.2192 0.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0862 2.5394 1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6639 4.3172 -0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1088 3.6172 1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5619 3.1769 -1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8993 1.1522 -1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6764 -0.7742 -1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7315 -2.4315 -1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6576 1.0221 -1.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6868 1.0184 2.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0313 -3.4157 0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1068 -0.9855 2.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5263 -1.1863 -0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4039 -1.8129 1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3647 -0.0972 0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0220 -2.1522 -2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6250 -3.2026 -1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 23 1 0 0 0 0
3 22 1 0 0 0 0
3 27 1 0 0 0 0
4 24 1 0 0 0 0
4 27 1 0 0 0 0
5 23 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 14 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 16 1 0 0 0 0
12 13 2 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 18 1 0 0 0 0
15 21 2 0 0 0 0
16 17 2 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
18 26 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 22 1 0 0 0 0
19 38 1 0 0 0 0
20 25 2 0 0 0 0
20 39 1 0 0 0 0
21 23 1 0 0 0 0
21 40 1 0 0 0 0
22 24 2 0 0 0 0
24 25 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
4.2 InChl
InChI=1S/C21H19NO5/c1-2-14-8-20(23)27-21-15(14)4-6-17-16(21)10-22(11-24-17)9-13-3-5-18-19(7-13)26-12-25-18/h3-8H,2,9-12H2,1H3
4.3 InChlKey
GQPRIIHCBOGWRT-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=CC(=O)OC2=C1C=CC3=C2CN(CO3)CC4=CC5=C(C=C4)OCO5
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
